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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3F6 (hexafluoropropene)
1A' CS
1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N
B1B95/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0228 |
1.4173 |
0.0000 |
|
1.4026 |
-0.2050 |
0.0000 |
C2 |
-0.5025 |
0.1780 |
0.0000 |
|
0.1119 |
-0.5212 |
0.0000 |
C3 |
0.2770 |
-1.0949 |
0.0000 |
|
-1.0502 |
0.4156 |
0.0000 |
F4 |
-0.7991 |
2.4721 |
0.0000 |
|
2.3487 |
-1.1106 |
0.0000 |
F5 |
1.2440 |
1.7404 |
0.0000 |
|
1.8860 |
1.0097 |
0.0000 |
F6 |
-1.8268 |
-0.0068 |
0.0000 |
|
-0.2418 |
-1.8108 |
0.0000 |
F7 |
1.5930 |
-0.8685 |
0.0000 |
|
-0.6562 |
1.6915 |
0.0000 |
F8 |
-0.0228 |
-1.8354 |
1.0787 |
|
-1.8231 |
0.2136 |
1.0787 |
F9 |
-0.0228 |
-1.8354 |
-1.0787 |
|
-1.8231 |
0.2136 |
-1.0787 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3289 |
2.5301 |
1.3097 |
1.3074 |
2.2984 |
2.7992 |
3.4270 |
3.4270 |
C2 |
1.3289 |
|
1.4926 |
2.3132 |
2.3434 |
1.3372 |
2.3422 |
2.3340 |
2.3340 |
C3 |
2.5301 |
1.4926 |
| 3.7258 |
2.9957 |
2.3686 |
1.3353 |
1.3424 |
1.3424 |
F4 |
1.3097 |
2.3132 |
3.7258 |
| 2.1702 |
2.6835 |
4.1087 |
4.5079 |
4.5079 |
F5 |
1.3074 |
2.3434 |
2.9957 |
2.1702 |
| 3.5331 |
2.6321 |
3.9440 |
3.9440 |
F6 |
2.2984 |
1.3372 |
2.3686 |
2.6835 |
3.5331 |
| 3.5267 |
2.7861 |
2.7861 |
F7 |
2.7992 |
2.3422 |
1.3353 |
4.1087 |
2.6321 |
3.5267 |
| 2.1701 |
2.1701 |
F8 |
3.4270 |
2.3340 |
1.3424 |
4.5079 |
3.9440 |
2.7861 |
2.1701 |
| 2.1575 |
F9 |
3.4270 |
2.3340 |
1.3424 |
4.5079 |
3.9440 |
2.7861 |
2.1701 |
2.1575 |
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Maximum atom distance is 4.5079Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.358 |
|
C1 |
C2 |
F6 |
119.103 |
C2 |
C1 |
F4 |
122.486 |
|
C2 |
C1 |
F5 |
125.468 |
C2 |
C3 |
F7 |
111.717 |
|
C2 |
C3 |
F8 |
110.721 |
C2 |
C3 |
F9 |
110.721 |
|
C3 |
C2 |
F6 |
113.539 |
F4 |
C1 |
F5 |
112.046 |
|
F7 |
C3 |
F8 |
108.281 |
F7 |
C3 |
F9 |
108.281 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.